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High-pressure phase of NaB H4: Crystal structure from synchrotron powder diffraction data

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Filinchuk, Yaroslav [UCL] Talyzin, A.V. Chernyshov, D. Dmitriev, V.

The ambient pressure fcc phase of NaB H4 transforms into a tetragonal P- 421 c near 6 GPa and then into an orthorhombic Pnma phase above 8 GPa. While the structures of the cubic and tetragonal phases are known, the structural information for the orthorhombic phase was limited to the space group and cell parameters. Here, we present synchrotron powder diffraction data for NaB H4 collected in a diamond anvil cell up to 11.2 GPa. A BaS O4 -type structure of the orthorhombic high-pressure phase was solved ab initio from diffraction data and refined by the Rietveld method. Both tetragonal and orthorhombic phases show pronounced preferred orientation of crystallites with respect to the compression direction. © 2007 The American Physical Society.

Document type Article de périodique (Journal article) – Article de recherche
Publication date 2007
Language Anglais
Journal information "Physical Review B - Condensed Matter and Materials Physics" - Vol. 76, no.9, p. 1-4 (2007)
Peer reviewed yes
issn 1098-0121
Publication status Publié
Affiliation ESRF, Grenoble (France) - Chimie
Links
  1. Vajeeston P., Ravindran P., Vidya R., Fjellvåg H., Kjekshus A., Huge-pressure-induced volume collapse inLiAlH4and its implications to hydrogen storage, 10.1103/physrevb.68.212101
  2. Vajeeston P., Ravindran P., Vidya R., Fjellvåg H., Kjekshus A., Pressure-induced phase of NaAlH4: A potential candidate for hydrogen storage?, 10.1063/1.1566086
  3. Talyzin A., Sundqvist B., Reversible phase transition in LiAlH4 under high-pressure conditions, 10.1103/physrevb.70.180101
  4. Pitt M. P., Blanchard D., Hauback B. C., Fjellvåg H., Marshall W. G., Pressure-induced phase transitions of theLiAlD4system, 10.1103/physrevb.72.214113
  5. Talyzin A. V., Sundqvist B., High-pressure study of NaAlH4by Raman spectroscopy up to 17 GPa, 10.1080/08957950600742425
  6. Łodziana Zbigniew, Vegge Tejs, Structural Stability of Complex Hydrides:LiBH4Revisited, 10.1103/physrevlett.93.145501
  7. Ravindran P., Vajeeston P., Fjellvåg H., Kjekshus A., Chemical-bonding and high-pressure studies on hydrogen-storage materials, 10.1016/j.commatsci.2004.02.025
  8. Frankcombe Terry J., Kroes Geert-Jan, Züttel Andreas, Theoretical calculation of the energy of formation of LiBH4, 10.1016/j.cplett.2005.02.017
  9. Araújo C. Moysés, Ahuja R., Talyzin A. V., Sundqvist B., Pressure-induced structural phase transition inNaBH4, 10.1103/physrevb.72.054125
  10. Talyzin A.V., Andersson O., Sundqvist B., Kurnosov A., Dubrovinsky L., High-pressure phase transition in LiBH4, 10.1016/j.jssc.2006.10.032
  11. Kumar Ravhi S., Cornelius Andrew L., Structural transitions in NaBH4 under pressure, 10.1063/1.2158505
  12. Abrahams S. C., Kalnajs J., The Lattice Constants of the Alkali Borohydrides and the Low‐Temperature Phase of Sodium Borohydride, 10.1063/1.1740085
  13. Davis R.Lindsay, Kennard Colin H.L., Structure of sodium tetradeuteroborate, NaBD4, 10.1016/0022-4596(85)90308-1
  14. Fischer P., Züttel Andreas, Order-Disorder Phase Transition in NaBD4, 10.4028/www.scientific.net/msf.443-444.287
  15. Allis Damian G, Hudson Bruce S, Inelastic neutron scattering spectra of NaBH4 and KBH4: reproduction of anion mode shifts via periodic DFT, 10.1016/j.cplett.2003.12.046
  16. Johnston Herrick L., Hallett Nathan C., Low Temperature Heat Capacities of Inorganic Solids. XIV. Heat Capacity of Sodium Borohydride from 15-300°K.1, 10.1021/ja01102a056
  17. Stockmayer W. H., Stephenson C. C., The Nature of the Gradual Transition in Sodium Borohydride, 10.1063/1.1699207
  18. Sundqvist B., Andersson O., Low-temperature phase transformation inNaBH4under pressure, 10.1103/physrevb.73.092102
  19. Favre-Nicolin Vincent, Černý Radovan, FOX, `free objects for crystallography': a modular approach toab initiostructure determination from powder diffraction, 10.1107/s0021889802015236
  20. Hauback B.C., Brinks H.W., Heyn R.H., Blom R., Fjellvåg H., The crystal structure of KAlD4, 10.1016/j.jallcom.2004.10.028
  21. Vajeeston P., Ravindran P., Kjekshus A., Fjellvåg H., Structural stability of alkali boron tetrahydrides ABH4 (A = Li, Na, K, Rb, Cs) from first principle calculation, 10.1016/j.jallcom.2004.06.058
  22. Renaudin G., Gomes S., Hagemann H., Keller L., Yvon K., Structural and spectroscopic studies on the alkali borohydrides MBH4 (M = Na, K, Rb, Cs), 10.1016/j.jallcom.2003.11.018
Bibliographic reference Filinchuk, Yaroslav ; Talyzin, A.V. ; Chernyshov, D. ; Dmitriev, V.. High-pressure phase of NaB H4: Crystal structure from synchrotron powder diffraction data . In: Physical Review B - Condensed Matter and Materials Physics, Vol. 76, no.9, p. 1-4 (2007)
Permanent URL http://hdl.handle.net/2078/126810